1-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}propan-1-ol

• ChemBase编号: 379728
• 分子式: C19H22F2N2O4
• 平均质量: 380.3857864
• 单一同位素质量: 380.15476363
• SMILES: c1(noc(c1)COc1c(cc(cc1)F)F)C(=O)N1CCC(CC1)C(O)CC
• Canonical SMILES: CCC(C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(cc1F)F)O
• InChI: InChI=1S/C19H22F2N2O4/c1-2-17(24)12-5-7-23(8-6-12)19(25)16-10-14(27-22-16)11-26-18-4-3-13(20)9-15(18)21/h3-4,9-10,12,17,24H,2,5-8,11H2,1H3
• InChIKey: NIDFFOOWTXMVII-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}propan-1-ol
• IUPAC传统名: 1-{1-[5-(2,4-difluorophenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}propan-1-ol
• 别名: 1-[1-({5-[(2,4-difluorophenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]-1-propanol

理论计算性质

JChem

• Acid pKa: 14.955719
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5115986
• LogD (pH = 7.4): 2.5115986
• Log P: 2.5115986
• 摩尔折射率: 94.871 cm^3
• 极化性: 35.41021 Å^3
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.0
• 极化表面积: 75.8 Å^2
• 可自由旋转的化学键: 5